N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C19H19F3N6O2S2 — CID 168888595

IUPACN-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cn(C4CNC4)nc3C3CC3)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O2S2/c1-32(29,30)12-4-15(31-9-12)17-13(19(20,21)22)7-24-18(26-17)25-14-8-28(11-5-23-6-11)27-16(14)10-2-3-10/h4,7-11,23H,2-3,5-6H2,1H3,(H,24,25,26)
InChIKeyUHPODVXGFRFLEY-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.59
Rot. Bonds6

About N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168888595) has the molecular formula C19H19F3N6O2S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168888595
Molecular FormulaC19H19F3N6O2S2
Molecular Weight484.53 g/mol
Exact Mass484.10
IUPAC NameN-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cn(C4CNC4)nc3C3CC3)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H19F3N6O2S2/c1-32(29,30)12-4-15(31-9-12)17-13(19(20,21)22)7-24-18(26-17)25-14-8-28(11-5-23-6-11)27-16(14)10-2-3-10/h4,7-11,23H,2-3,5-6H2,1H3,(H,24,25,26)
InChIKeyUHPODVXGFRFLEY-UHFFFAOYSA-N
XLogP3.59
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168888595) is N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cn(C4CNC4)nc3C3CC3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UHPODVXGFRFLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S2/c1-32(29,30)12-4-15(31-9-12)17-13(19(20,21)22)7-24-18(26-17)25-14-8-28(11-5-23-6-11)27-16(14)10-2-3-10/h4,7-11,23H,2-3,5-6H2,1H3,(H,24,25,26).
What are the key properties of N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 484.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)-3-cyclopropylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168888595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).